N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine

C9H13F3N2OS — CID 106925967

IUPACN-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine
SMILESCc1nc(SCCNCC(F)(F)F)oc1C
InChIInChI=1S/C9H13F3N2OS/c1-6-7(2)15-8(14-6)16-4-3-13-5-9(10,11)12/h13H,3-5H2,1-2H3
InChIKeyVRROUGDZYYCQMR-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.54
Rot. Bonds5

About N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine

N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine (PubChem CID 106925967) has the molecular formula C9H13F3N2OS and a molecular weight of 254.28 g/mol. Its IUPAC name is N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine.

Molecular Properties

Compound NameN-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine
PubChem CID106925967
Molecular FormulaC9H13F3N2OS
Molecular Weight254.28 g/mol
Exact Mass254.07
IUPAC NameN-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine
SMILESCc1nc(SCCNCC(F)(F)F)oc1C
InChIInChI=1S/C9H13F3N2OS/c1-6-7(2)15-8(14-6)16-4-3-13-5-9(10,11)12/h13H,3-5H2,1-2H3
InChIKeyVRROUGDZYYCQMR-UHFFFAOYSA-N
XLogP2.54
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(Difluoromethyl)-4-methyl-2-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3-oxazole
CID 155231033
2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 47025888
2,2,2-trifluoroethyl N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]carbamate
CID 56826249
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63226435
N-[3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]propyl]-2,2,2-trifluoroacetamide
CID 71917028
5-Methyl-2-thiomorpholin-3-yl-4-(trifluoromethyl)-1,3-oxazole
CID 105509630
4-Methyl-2-thiomorpholin-3-yl-5-(trifluoromethyl)-1,3-oxazole
CID 105509631
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-(trifluoromethylsulfanyl)ethanamine
CID 106372988
2-(2-Bromo-3,3,3-trifluoropropyl)sulfanyl-4,5-dimethyl-1,3-oxazole
CID 106921037
3-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-4,4,4-trifluorobutan-2-amine
CID 106922177
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-3,3,3-trifluoropropan-1-amine
CID 106922204
2-[(4,5-Dimethyl-1,3-oxazol-2-yl)sulfanyl]-1,1,1-trifluoropentan-3-amine
CID 106922322

Frequently Asked Questions

What is the IUPAC name of N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine?
The IUPAC name of N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine (CID 106925967) is N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine.
What is the SMILES notation for N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine?
The canonical SMILES for N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine is Cc1nc(SCCNCC(F)(F)F)oc1C.
What is the InChIKey of N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine?
The InChIKey is VRROUGDZYYCQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2OS/c1-6-7(2)15-8(14-6)16-4-3-13-5-9(10,11)12/h13H,3-5H2,1-2H3.
What are the key properties of N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine?
N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine has a molecular weight of 254.28 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]ethyl]-2,2,2-trifluoroethanamine is sourced from PubChem (CID 106925967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).